(3R,4R)-3,4-dimethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 823752
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: C[C@@H]1CN(C[C@]1(C)O)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C15H18N4O2/c1-10-7-19(8-15(10,2)21)14(20)12-6-4-3-5-11(12)13-16-9-17-18-13/h3-6,9-10,21H,7-8H2,1-2H3,(H,16,17,18)/t10-,15+/m1/s1
• InChIKey: RUAZSEMYMYVAGB-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3,4-dimethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3,4-dimethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3,4-dimethyl-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.823408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1164094
• LogD (pH = 7.4): 1.1008724
• Log P: 1.1166507
• 摩尔折射率: 91.1159 cm^3
• 极化性: 30.313019 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.72
• LOG S: -1.98
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 2